6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

C26H18Cl2FN5O3 — CID 168966433

IUPAC6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2cc(C)c3cc(Oc4c(Cl)cc(-n5nc(N)c(=O)[nH]c5=O)cc4Cl)ccc3n2)ccc1F
InChIInChI=1S/C26H18Cl2FN5O3/c1-12-8-22(14-3-5-20(29)13(2)7-14)31-21-6-4-16(11-17(12)21)37-23-18(27)9-15(10-19(23)28)34-26(36)32-25(35)24(30)33-34/h3-11H,1-2H3,(H2,30,33)(H,32,35,36)
InChIKeyWPWLVOCBABCACO-UHFFFAOYSA-N
MW538.37 g/mol
LogP5.57
Rot. Bonds4

About 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966433) has the molecular formula C26H18Cl2FN5O3 and a molecular weight of 538.37 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966433
Molecular FormulaC26H18Cl2FN5O3
Molecular Weight538.37 g/mol
Exact Mass537.08
IUPAC Name6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2cc(C)c3cc(Oc4c(Cl)cc(-n5nc(N)c(=O)[nH]c5=O)cc4Cl)ccc3n2)ccc1F
InChIInChI=1S/C26H18Cl2FN5O3/c1-12-8-22(14-3-5-20(29)13(2)7-14)31-21-6-4-16(11-17(12)21)37-23-18(27)9-15(10-19(23)28)34-26(36)32-25(35)24(30)33-34/h3-11H,1-2H3,(H2,30,33)(H,32,35,36)
InChIKeyWPWLVOCBABCACO-UHFFFAOYSA-N
XLogP5.57
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.37
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966433) is 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Cc1cc(-c2cc(C)c3cc(Oc4c(Cl)cc(-n5nc(N)c(=O)[nH]c5=O)cc4Cl)ccc3n2)ccc1F.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is WPWLVOCBABCACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2FN5O3/c1-12-8-22(14-3-5-20(29)13(2)7-14)31-21-6-4-16(11-17(12)21)37-23-18(27)9-15(10-19(23)28)34-26(36)32-25(35)24(30)33-34/h3-11H,1-2H3,(H2,30,33)(H,32,35,36).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 538.37 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[2-(4-fluoro-3-methylphenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).